5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid

C13H9F3N2O3 — CID 58072379

IUPAC5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
SMILESCc1cn(-c2cccc(C(F)(F)F)c2)nc(C(=O)O)c1=O
InChIInChI=1S/C13H9F3N2O3/c1-7-6-18(17-10(11(7)19)12(20)21)9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,20,21)
InChIKeyMMPCDHHAXPSYPI-UHFFFAOYSA-N
MW298.22 g/mol
LogP2.26
Rot. Bonds2

About 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid

5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid (PubChem CID 58072379) has the molecular formula C13H9F3N2O3 and a molecular weight of 298.22 g/mol. Its IUPAC name is 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
PubChem CID58072379
Molecular FormulaC13H9F3N2O3
Molecular Weight298.22 g/mol
Exact Mass298.06
IUPAC Name5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid
SMILESCc1cn(-c2cccc(C(F)(F)F)c2)nc(C(=O)O)c1=O
InChIInChI=1S/C13H9F3N2O3/c1-7-6-18(17-10(11(7)19)12(20)21)9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,20,21)
InChIKeyMMPCDHHAXPSYPI-UHFFFAOYSA-N
XLogP2.26
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-methyl-4-oxopyridazine-3-carboxylic acid
CID 63952624
5-methyl-4-oxo-1-pyridin-3-ylpyridazine-3-carboxylic acid
CID 58072535
5-hydroxy-1-[3-methyl-5-(trifluoromethyl)phenyl]-4-oxopyridazine-3-carboxylic acid
CID 122448892
5-methyl-1-[3-(trifluoromethyl)phenyl]pyridazin-4-one
CID 162542331
4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436157
N-methoxy-5-(methoxymethyl)-N-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436218
3-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 18439300
N-(dimethylaminomethylidene)-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 59436171
4-hydroxy-1-[4-methoxy-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]piperidine-4-carboxylic acid
CID 166225003
1-(3-bromophenyl)-4-(trifluoromethyl)pyrazole-3-carboxylic acid
CID 174881028
2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid
CID 82362503
2-[2-methyl-5-[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]phenyl]-2-oxoacetic acid
CID 141222501

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid (CID 58072379) is 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid is Cc1cn(-c2cccc(C(F)(F)F)c2)nc(C(=O)O)c1=O.
What is the InChIKey of 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
The InChIKey is MMPCDHHAXPSYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3/c1-7-6-18(17-10(11(7)19)12(20)21)9-4-2-3-8(5-9)13(14,15)16/h2-6H,1H3,(H,20,21).
What are the key properties of 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid?
5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid has a molecular weight of 298.22 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 58072379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).